1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene

C8H3F4NO — CID 83402378

IUPAC1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H3F4NO/c9-5-1-6(10)8(12)4(7(5)11)2-13-3-14/h1H,2H2
InChIKeyAWUAMPDSEWZBCT-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.08
Rot. Bonds2

About 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene

1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene (PubChem CID 83402378) has the molecular formula C8H3F4NO and a molecular weight of 205.11 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
PubChem CID83402378
Molecular FormulaC8H3F4NO
Molecular Weight205.11 g/mol
Exact Mass205.02
IUPAC Name1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H3F4NO/c9-5-1-6(10)8(12)4(7(5)11)2-13-3-14/h1H,2H2
InChIKeyAWUAMPDSEWZBCT-UHFFFAOYSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene (CID 83402378) is 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene is O=C=NCc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene?
The InChIKey is AWUAMPDSEWZBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO/c9-5-1-6(10)8(12)4(7(5)11)2-13-3-14/h1H,2H2.
What are the key properties of 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene?
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene has a molecular weight of 205.11 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 83402378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).